2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole

C29H32F4N6O — CID 162443428

About 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole (PubChem CID 162443428) has the molecular formula C29H32F4N6O and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
• PubChem CID: 162443428
• Molecular Formula: C29H32F4N6O
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.26
• IUPAC Name: 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
• SMILES: CCC(F)(CC)CN1CCC(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)CC1
• InChI: InChI=1S/C29H32F4N6O/c1-3-29(33,4-2)18-38-12-10-19(11-13-38)20-6-5-7-21(14-20)25-17-39(37-34-25)16-23-9-8-22(15-24(23)30)27-35-36-28(40-27)26(31)32/h5-9,14-15,17,19,26H,3-4,10-13,16,18H2,1-2H3
• InChIKey: YGIJCTDLNYCSLJ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 72.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole (CID 162443428) is 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole is CCC(F)(CC)CN1CCC(c2cccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)c2)CC1.

What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?

The InChIKey is YGIJCTDLNYCSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O/c1-3-29(33,4-2)18-38-12-10-19(11-13-38)20-6-5-7-21(14-20)25-17-39(37-34-25)16-23-9-8-22(15-24(23)30)27-35-36-28(40-27)26(31)32/h5-9,14-15,17,19,26H,3-4,10-13,16,18H2,1-2H3.

What are the key properties of 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole?

2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole has a molecular weight of 556.61 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162443428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).